45196044
  -OEChem-04262401393D

 63 65  0     1  0  0  0  0  0999 V2000
    4.6619   -1.1431    0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.2757   -0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.0195    2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    0.4659   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    2.3518   -0.6863 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3878    0.7328    1.0876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    0.4654   -0.1905 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1735    1.1601   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    1.5154    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.1165   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6050   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    3.0790   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.2255    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    3.2869   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -1.2898   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    2.6101    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -1.8769    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.2906   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    2.3036    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -2.5407   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    1.6649   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    1.6780    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -2.8472    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    1.3586    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -2.3919    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -2.9600   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -2.6622    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516   -3.2301   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -3.0814   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987    0.3385    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.3082    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.4292   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    1.7291   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    1.0462    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    2.1701    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.5485   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    2.6890   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -1.3603   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -0.1697   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    3.6816   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    3.7695   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    4.0794   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    3.8117    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -0.5533    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.7849    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -1.1815    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -2.4279    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056    2.5239   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    2.5472    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.4478   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    1.4445    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199   -2.3118    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -3.5375    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -3.4266    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -2.0955    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -3.0771   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.5422    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -2.5503    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -3.5557   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -3.2909    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    0.3868    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -1.2152    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364   -0.5745    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 30  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  2  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45196044

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
152
149
39
161
28
79
97
64
162
106
59
91
160
33
95
99
12
54
42
163
61
87
40
19
11
98
76
112
116
104
73
14
85
78
68
167
127
128
65
84
148
24
131
122
77
134
30
138
89
173
115
164
53
43
100
69
156
70
119
108
140
135
26
9
58
6
57
50
4
147
74
172
41
32
102
52
146
90
154
46
31
93
159
27
20
10
22
80
142
125
111
82
29
36
67
143
38
155
107
158
113
49
3
18
168
2
63
35
151
16
157
21
150
117
170
114
45
126
165
169
75
96
121
17
136
86
124
66
15
129
109
51
101
71
94
166
13
44
55
110
132
130
56
133
60
92
7
153
139
145
48
105
144
47
81
5
8
171
137
103
37
123
141
118
25
62
23
120
34
83
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.43
12 0.27
13 0.66
14 0.41
15 0.28
16 -0.14
17 0.28
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 -0.15
24 0.12
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.57
31 0.06
4 -0.57
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.15
6 -0.55
60 0.15
7 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 16 18 19 21 22 24 rings
6 20 25 26 27 28 29 rings
6 5 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
02B1A30C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.7083

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18115599295302161892
1100329 8 18340768234414964595
11578080 2 17487329584983291984
12156800 1 17327111920301123121
12422481 6 18123499282670184635
12633257 1 18410013247343577381
12788726 201 18126296473571338470
12838863 1 18341879771988787879
13140716 1 18340766043512184376
13583140 156 17458922520916251897
14117953 113 18266457607913331125
14178342 30 17981895137763854208
14725015 67 18335978671570371385
14840074 17 18262817254031912637
15264996 142 18190198809610016386
15297060 5 17844553130129329960
15403338 16 17604422990722295683
15968369 153 17771906297672095955
16728300 4 17535172359338409994
17818456 19 18343294860549117682
20764821 26 18271243953774730663
21304304 249 18338515231504229270
22113638 7 18341332275211211253
244849 19 16343434921117899766
3052486 1 18268995452332417748
3680242 22 18409174315866540563
373842 8 18411424994646957819
392239 28 17561075887221292473
463206 1 18340771533008363929
469060 322 17388254812681642908
563151 248 17203314568950966374
563151 74 16700297899987679858
6287921 2 17698464138857531147

> <PUBCHEM_SHAPE_MULTIPOLES>
604.53
11.95
4.84
1.73
0.32
1.26
0.02
4.62
3.19
-0.06
-1.15
-0.7
-0.05
-3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1267.064

> <PUBCHEM_SHAPE_VOLUME>
339.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$